heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

C19H23F6NO3 — CID 91737870

IUPACheptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H23F6NO3/c1-3-4-5-6-7-10-29-17(28)12(2)26-16(27)14-11-13(18(20,21)22)8-9-15(14)19(23,24)25/h8-9,11-12H,3-7,10H2,1-2H3,(H,26,27)
InChIKeyGJYLWXNMGLETHJ-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.36
Rot. Bonds9

About heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737870) has the molecular formula C19H23F6NO3 and a molecular weight of 427.39 g/mol. Its IUPAC name is heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737870
Molecular FormulaC19H23F6NO3
Molecular Weight427.39 g/mol
Exact Mass427.16
IUPAC Nameheptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C19H23F6NO3/c1-3-4-5-6-7-10-29-17(28)12(2)26-16(27)14-11-13(18(20,21)22)8-9-15(14)19(23,24)25/h8-9,11-12H,3-7,10H2,1-2H3,(H,26,27)
InChIKeyGJYLWXNMGLETHJ-UHFFFAOYSA-N
XLogP5.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (CID 91737870) is heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is GJYLWXNMGLETHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F6NO3/c1-3-4-5-6-7-10-29-17(28)12(2)26-16(27)14-11-13(18(20,21)22)8-9-15(14)19(23,24)25/h8-9,11-12H,3-7,10H2,1-2H3,(H,26,27).
What are the key properties of heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 427.39 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).